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DOE OSTI2024

Low Temperature CO2 Capture from an NGCC Flue Gas Using a Magnetically Stabilized, Inductively Heated Fluidized Bed Reactor

The lab sorbent testing finalized the sorbent composition and operating conditions for the integrated unit. The bench unit design included COMSOL simulation to finalize the coil design and select initial operating conditions of the power supply system. Fluidized bed testing with the induction heating verified that a heating efficiency of up to 90% can be achieved. The integrated bench unit operations provided valuable data confirming the feasibility of using induction heating for the desorption of CO2. Major challenge observed was the limited working capacity of the sorbent, requiring additional development in future projects. In addition, a large-scale reactor demonstration is required to mitigate the risk of uniform temperature distribution and heating efficiency over a large cross-sectional area when using induction heating.

Tong, Andrew↗

DOE OSTI2024

MatCal Users Guide: Release 1.3.0

Any continuum mechanics model will require three components: (1) a discretized geometry of the boundary value problem being studied, (2) the partial differential equations to be solved, and (3) the initial conditions and boundary conditions for the problem. To describe material behavior in these computational models, material models contribute to (2) the underlying equations and, occasionally, to (3) the initial conditions for the simulation. These material models can exhibit a mathematical form that is empirically based, based on first principles, or developed from both empirical observations and known physics. In general, these models are meant to represent a class of materials with well understood behavior. As a result, material models have parameters that must be tuned or calibrated so that the model response matches characterization data available for the specific material it is intended to represent when used to simulate a specific system. For simple models, such as isotropic, linear elastic materials in solid mechanics, this calibration process can be a simple analytical calculation directly extracting the parameters from experimental measurements. For complex models that have many inputs and require many characterization datasets to adequately identify the material behavior, the model calibration process can require an inverse problem approach where an optimization is performed to tune the model parameters to the available data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

HighNESS conceptual design report: Volume II. The NNBAR experiment.

A key aim of the HighNESS project for the European Spallation Source is to enable cutting-edge particle physics experiments. This volume presents a conceptual design report for the NNBAR experiment. NNBAR would exploit a new cold lower moderator to make the first search in over thirty years for free neutrons converting to anti-neutrons. The observation of such a baryon-number-violating signature would be of fundamental significance and tackle open questions in modern physics, including the origin of the matter-antimatter asymmetry. This report shows the design of the beamline, supermirror focusing system, magnetic and radiation shielding, and anti-neutron detector necessary for the experiment. A range of simulation programs are employed to quantify the performance of the experiment and show how background can be suppressed. For a search with full background suppression, a sensitivity improvement of three orders of magnitude is expected, as compared with the previous search. Civil engineering studies for the NNBAR beamline are also shown, as is a costing model for the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

The impact of physiologically relevant temperatures on physical properties of thylakoid membranes: a molecular dynamics study

Thylakoid membranes are energy-converting membranes with a unique lipid composition. Though the membranes are primarily composed of proteins, their photosynthetic function is strongly influenced by the lipid constituents. Here we characterize, with molecular dynamics (MD) simulations, lipid bilayers with compositions representative of plant thylakoid membranes. We determine, in a wide range of temperatures, the physical parameters of the model membranes which are relevant for the photosynthetic function. We found a marked impact of temperature on membrane permeability due to a combination of increased compressibility and curvature of the membrane at elevated temperatures. With increasing temperatures, we observed increasingly smeared transmembrane density profiles of the membrane forming lipid headgroups predicting increased membrane flexibility. The diffusion coefficient of the lipids increased with temperature without apparent specificity for lipid species. Instead of a comprehensive experimental dataset in the relevant temperature range, we quantitatively compared and validated our MD results with MD simulations on a dipalmitoylphosphatidylcholine model system.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗

DOE OSTI2021

Dynamic Human-in-the-Loop Simulated Nuclear Power Plant Thermal Dispatch System Demonstration and Evaluation Study

An Idaho National Laboratory research team performed a human-in-the-loop study with two formerly licensed retired operators to evaluate thermal power dispatch operations supported by the modified GSE Systems GPWR plant simulator. Virtual representations of the analog control panels were presented on touch-screen bays configured to mimic the control room layout in the newly renovated Human Systems Simulation Laboratory. The operators performed 15 scenarios covering normal evolutions to transition the plant from full turbine operation to joint turbine and thermal power dispatch operations in addition to transient response scenarios induced with simulated faults to evaluate the impact of thermal power dispatch system on operator and plant responses. A prototype human-system interface (HSI) was developed and displayed in tandem with the virtual analog panels to support the operators executing the procedurally drive evolutions and transient responses. An interdisciplinary team of operations experts, nuclear engineers, and human factors experts observed the operators performing the scenarios to evaluate the operations. Only a preliminary analysis of the results has been performed. The full analysis will be shared in a milestone report scheduled for release at the end of September; however, some high-level conclusions were readily available. Two high level findings for the system design were captured in the study. The manual control supported by the HSI to transition from standard operations to thermal power dispatch operation imposed a considerable amount of workload on the operators due to tedious manual valve manipulations and system monitoring required to verify their intended effect. An additional operator would be required in the control room to support the daily evolution. Automatic control for the transition was deemed a requirement for plant adoption without imposing additional staffing costs. The second finding was the necessity for an automatic thermal power dispatch system trip isolation function linked to a turbine and reactor trip signal. The operators completed scenarios with automatic isolation functionality and manually required actuation of the thermal power dispatch system. The operator response was sufficiently slower in the manual trip condition, such that operators were unable to manually actuate key post trip safety functions an indicate a degraded control capability that should be avoided. With an automatic trip signal little to no impact of the thermal power dispatch system was identified on the primary plant response and therefore the system could be readily and safely adopted. Together these two findings represent the need to support the adoption of thermal power dispatch capability into existing operations by leveraging automation to augment any additional operator tasking required to control and monitor an additional system beyond existing operations.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Interactions between land use, fires, and dust as drivers of global climate change (Final Technical Report)

This award to UC Irvine and Cornell University led to the publication of 18 papers, three of which are highly cited. According to ISI Web of Science, the body of work from this grant has been cited over 476 times by May 2025. Several additional publications remain in review. This grant contributed to several significant science advances, including an improved understanding of the influence of fire aerosols on global photosynthesis (Xu et al., 2021), dust-driven teleconnections between Africa and South America (Li et al., 2021), the role of fire aerosols in triggering phytoplankton blooms in the Arctic (Ardyna et al., 2022), and wildfire responses to heat waves (Li et al., in review). Several other studies are being written up for publication, and will acknowledge funding support. These efforts include an analysis in which the magnitude of tropical fire emissions from land use change is constrained by comparing E3SMv3 simulations with atmospheric observations. This work has revealed that carbon cycle model estimates of land use change may considerably overestimate the global tropical deforestation flux. The project also contributed to several technical advances, including a new process-based and scale-aware desert dust emission scheme for global climate models (Leung et al., 2023), an improved representation of dust and its influence on radiation in E3SM (Feng et al., 2022), an improved representation of the dust parameterization in the Community Earth System Model (Li et al., 2022), and an improved coupling of wildfires with atmospheric chemistry in E3SM v3.

58 GEOSCIENCES↗

DOE OSTI2025

Size-resolved process understanding of stratospheric sulfate aerosol following the Pinatubo eruption

Stratospheric sulfate aerosol produced by volcanic eruptions plays important roles in atmospheric chemistry and the global radiative balance of the atmosphere. The simulation of stratospheric sulfate concentrations and optical properties is highly dependent on the chemistry scheme and microphysical treatment. In this work, we implemented a sophisticated gas-phase chemistry scheme (full chemistry, FC) and a 5-mode version of the Modal Aerosol Module with Prognostic Stratospheric Aerosol (MAM5-PSA) for the interactive treatment of stratospheric sulfate aerosol in the Department of Energy's Energy Exascale Earth System Model version 2 (E3SMv2) model to better simulate the chemistry-aerosol feedback following the Pinatubo eruption, and to compare it against a simulation using simplified chemistry (SC) and the default 4-mode version of the Modal Aerosol Module (MAM4). MAM5-PSA experiments were found to better capture the stratospheric sulfate burden from the eruption of the volcano to the end of 1992 as compared to the High-resolution Infrared Sounder (HIRS) observations, and the formation of sulfate in MAM5-PSA with FC (with an additional OH replenishment reaction) was significantly faster than in MAM4 with FC. Analyses of microphysical processes indicate that more sulfate aerosol mass was generated in total in FC experiments than in SC experiments. MAM5-PSA performs better than MAM4 in simulation of aerosol optical depth (AOD); AOD anomalies from the MAM5-PSA experiment have better agreement with observations. The simulated largest changes in global mean net radiative flux at the top of the atmosphere following the eruption were about −3 W m −2 in MAM5-PSA experiments and roughly −1.5 W m −2 in MAM4 experiments.

AEROSOL↗

DOE OSTI2025

Predicting Cislunar Orbit Lifetimes from Initial Orbital Elements

The volume of space between Earth’s geosynchronous orbit out to the Moon’s sphere of influence, including the lunar Lagrange points, is crucial for the successful planning and execution of space missions, but not fully understood dynamically. This region is a part of cislunar space. Trajectories through cislunar space are influenced by the gravitational forces of the Sun, Earth, Moon, and other Solar System planets leading to typically unpredictable and chaotic trajectory behavior. It is therefore difficult to predict the stability of an trajectory through cislunar space from a set of initial conditions or orbital elements. We simulate one million cislunar orbits to train a self-organizing map (SOM) to cluster the trajectories and orbits into families based on how long they remain stable within the cislunar space. Using the trained SOM, we are able to predict the stable lifetime of a trajectory through cislunar space from a set of initial orbital elements to within an accuracy of 10% for 8% of simulated trajectories and within 50% for 43% of the simulated trajectories. Clustering in the SOM suggests that a variety of trajectory morphologies have similar lifetimes. Once trained, the SOM can predict the stable lifetime of a given cislunar trajectory within milliseconds. The methods developed in this work enable the rapid identification of stable cislunar orbits and trajectories that could be used for future space exploration. Moreover, the developed SOM method can generate orbital and trajectory lifetime estimates from minimal observational data, such as a single two line element, making it useful for early warning systems and large-scale sensor network operations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Impact of a New Cloud Microphysics Parameterization on the Simulations of Mesoscale Convective Systems in E3SM

Abstract Mesoscale convective systems (MCSs) are one of the most climatically significant forms of convection because of their large role in water and energy cycles. The mesoscale features associated with MCS are difficult to represent in climate models because the relevant dynamics and physics are absent or poorly represented with coarse model resolution (∼100 km). Using a regionally refined model (RRM) with 0.25° grid spacing embedded in the Energy Exascale Earth System Model (E3SM), we explore the impact of cloud microphysics parameterizations on the simulation of precipitation, particularly MCS precipitation over the contiguous United States. The Predicted Particle Properties (P3) cloud microphysics scheme has been modified and implemented into E3SM to overcome the limitations of the default Morrison and Gettelman (MG2) scheme in which rimed precipitating ice particles (graupel/hail) are absent and frozen particles are artificially partitioned into cloud ice and snow. We show that P3 improves the simulation of precipitation statistics including frequency distribution compared with MG2 with a limited effect on the diurnal cycle. P3 predicts higher hourly rain rates, resulting in 20% more MCSs and a higher total MCS precipitation (4.4%) compared to MG2, agreeing better with observations. The improvements with P3 mainly result from improved representations of ice microphysics, which not only produces higher rain rates through melting but also leads to a stronger large‐scale ascending motion by releasing more latent heating. This study suggests that improving microphysics parameterization is important for simulating MCS precipitation as future climate model resolutions continue to increase.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Projected increase in compound dry and hot events over global land areas

Abstract Under global warming, dry and hot events have been increasing in recent decades and are projected to increase in the future across global land areas. The impacts of compound dry and hot events may lead to increased stress to the natural and human systems than separate dry or hot events. Thus, quantitative assessments of global land areas affected by these compound events are needed to understand their risks. This study focuses on the variation in global land and cropland areas affected by compound dry and hot events for both historical and future periods using observations from Climatic Research Unit (CRU) and simulations from Coupled Model Intercomparison Project Phase 5 (CMIP5) climate models. Based on historical observations and simulations, a substantial increase in the spatial extent of these compound events was detected, especially since the 1980s. Climate model projections under the Representative Concentration Pathway (RCP) 8.5 scenario reveal that both global land and cropland areas affected by compound dry and hot events will increase to approximately 1.7–1.8 times by the end of the 21st century. Based on different thresholds of compound events, the spatial extent of global land areas during the June–July–August (December–January–February) season will increase by 12.38–17.20% (7.83–11.19%) in 2050–2099 relative to that in 1950–1999, and the spatial extent of global cropland areas will increase by 14.69–19.63% (9.60–14.48%). The increase in areas affected by compound dry and hot events may lead to more losses in different sectors in the future and more efforts are needed to cope with their potential impacts.

Wu, Xinying↗

DOE OSTI2026

Link statistics of dislocation network during strain hardening

Dislocations are line defects in crystals that multiply and self-organize into a complex network during strain hardening. The length of dislocation links, connecting neighboring nodes within this network, contains crucial information about the evolving dislocation microstructure. By analyzing data from Discrete Dislocation Dynamics (DDD) simulations in face-centered cubic (fcc) Cu, we characterize the statistical distribution of link lengths of dislocation networks during strain hardening on individual slip systems. Here, our analysis reveals that link lengths on active slip systems follow a double-exponential distribution, while those on inactive slip systems conform to a single-exponential distribution. The distinctive long tail observed in the double-exponential distribution is attributed to the stress-induced bowing out of long links on active slip systems, a feature that disappears upon removal of the applied stress. We further demonstrate that both observed link length distributions can be explained by extending a one-dimensional Poisson process to include different growth functions. Specifically, the double-exponential distribution emerges when the growth rate for links exceeding a critical length becomes super-linear, which aligns with the physical phenomenon of long links bowing out under stress. This work advances our understanding of dislocation microstructure evolution during strain hardening and elucidates the underlying physical mechanisms governing its formation.

Crystal plasticity↗

DOE OSTI2022

A High‐Resolution Tropical Mesoscale Convective System Reanalysis (TMeCSR)

Abstract Modern global reanalysis products have greatly accelerated meteorological research in synoptic‐to‐planetary‐scale phenomena. However, their use in studying tropical mesoscale convective systems (MCSs) and their regional‐to‐global impact has mostly been limited to supplying initial and boundary conditions for MCS‐resolving simulations and providing information about the large‐scale environments of MCSs. These limitations are due to difficulties in resolving tropical MCS dynamics in the relatively low‐resolution global models and that tropical MCSs often occur over poorly observed regions. In this work, a Tropical MCS‐resolving Reanalysis product (TMeCSR) was created over a region with frequent tropical MCSs. This region spans the tropical Indian Ocean, tropical continental Asia, Maritime Continent, and Western Pacific. TMeCSR is produced by assimilating all‐sky infrared radiances from geostationary satellites and other conventional observations into an MCS‐resolving regional model using the Ensemble Kalman Filter. The resulting observation‐constrained high‐resolution (9‐km grid spacing) data set is available hourly during the boreal summer (June‐August) of 2017, during which widespread severe flooding occurred. Comparisons of TMeCSR and European Center for Medium Range Weather Forecast Reanalysis version 5 (ERA5) against independent satellite retrievals indicate that TMeCSR's cloud and multiscale rain fields are better than those of ERA5. Furthermore, TMeCSR better captured the diurnal variability of rainfall and the statistical characteristics of MCSs. Forecasts initialized from TMeCSR also have more accurate rain and clouds than those initialized from ERA5. The TMeCSR and ERA5 forecasts have similar performances with respect to sounding and surface observations. These results indicate that TMeCSR is a promising MCS‐resolving data set for tropical MCS studies.

Chan, Man‐Yau↗

DOE OSTI2023

Multi-decadal variation of ENSO forecast skill since the late 1800s

Diagnosing El Niño-Southern Oscillation (ENSO) predictability within operational forecast models is hindered by computational expense and the need for initialization with three-dimensional fields generated by global data assimilation. We instead examine multi-year ENSO predictability since the late 1800s using the model-analog technique, which has neither limitation. We first draw global coupled model states from pre-industrial control simulations, from the Coupled Model Intercomparison Project Phase 6, that are chosen to initially match observed monthly sea surface temperature and height anomalies in the Tropics. Their subsequent 36-month model evolution are the hindcasts, whose 20th century ENSO skill is comparable to twice-yearly hindcasts generated by a state-of-the-art European operational forecasting system. Despite the so-called spring predictability barrier, present throughout the record, there is substantial second-year ENSO skill, especially after 1960. Overall, ENSO exhibited notably high values of both amplitude and skill towards the end of the 19th century, and again in recent decades.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Investigation of UV, ns-laser damage resistance of hafnia films produced by electron beam evaporation and ion beam sputtering deposition methods

Laser-induced damage in coating materials with a high index of refraction, such as hafnia, limits the performance of high power and high energy laser systems. Understanding the underlying physics responsible for laser damage holds the key for developing damage-resistant optical films. Previous studies have reported a substantial difference in laser damage onset for hafnia films produced by different deposition methods, yet the underlying mechanisms for the observed difference remain elusive. We combined laser damage testing with analytical characterizations and theoretical simulations to investigate the response of hafnia films produced by electron (e-) beam evaporation vs ion beam sputtering (IBS) methods upon UV ns-laser exposure. We found that e-beam produced hafnia films were overall more damage resistant; in addition, we observed a polarization anisotropy associated with the onset of damage in the e-beam films, while this effect was absent in the latter films. The observed differences can be attributed to the stark contrast in the pressure inside the pores inherent in both films. The high pressure inside the IBS-induced nanobubbles has been shown to reduce the threshold for laser-induced plasma breakdown leading to film damage. The polarization effects in the e-beam coatings can be related to the asymmetric electric field intensification induced by the columnar void structure. Our findings provide a fundamental basis for developing strategies to produce laser damage-resistant coatings for UV pulsed laser applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Deciphering the R Ψ m correlator in search for the chiral magnetic effect in relativistic heavy ion collisions

The chiral magnetic effect (CME) is extensively studied in heavy-ion collisions at the BNL Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC). An azimuthal correlator called R Ψ m was proposed to measure the CME. By observing the same R Ψ 2 and R Ψ 3 (convex) distributions from A Multi-Phase Transport (ampt) model, by contrasting data and model as well as large and small systems and by event shape engineering (ESE), a recent preprint (arXiv:2006.04251v1) from STAR suggests that the R Ψ m observable is sensitive to the CME signal and relatively insensitive to backgrounds, and their Au + Au data are inconsistent with known background contributions. Our ampt results contradict those from a recent preprint by STAR. Our toy model simulations demonstrate that R Ψ 2 is sensitive to both the CME signal and physics backgrounds. Toy model simulations of isobar collisions show similar centrality dependence and magnitudes for the relative R Ψ 2 strengths as well as the relative Δ γ strengths. We conclude that R Ψ 2 and the inclusive Δ γ are essentially the same.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Structure and glide of Lomer and Lomer-Cottrell dislocations: Atomistic simulations for model concentrated alloy solid solutions

Lomer (L) and Lomer-Cottrell (LC) dislocations have long been considered to be central to work hardening in face-centered cubic (FCC) metals and alloys. These dislocations act as barriers of motion for other dislocations, and can serve as sites for twin nucleation. Recent focus on multicomponent concentrated FCC solid solution alloys has resulted in many reported observations of LC dislocations. While these and L dislocations are expected to have a role in the mechanical behavior of these alloys, little is understood about how variations in composition and associated fault energies change the response of these dislocations under stress. Here we present atomistic simulations of L and LC dislocations in a model Cu-Ni system and find that changes in composition and applied stress conditions result in a wide variety of responses, including changes in core configuration and (100) glide. The results are compared to and extend previous literature related to the nature of L/LC core structures and how they vary with respect to intrinsic materials properties and stress states. This study also provides insights into mechanisms such as twin nucleation that could have important implications for work hardening in FCC solid-solution alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Spatiotemporal evolution of melt ponds on Arctic sea ice

Melt ponds on sea ice play an important role in the Arctic climate system. Their presence alters the partitioning of solar radiation: decreasing reflection, increasing absorption and transmission to the ice and ocean, and enhancing melt. The spatiotemporal properties of melt ponds thus modify ice albedo feedbacks and the mass balance of Arctic sea ice. The Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition presented a valuable opportunity to investigate the seasonal evolution of melt ponds through a rich array of atmosphere-ice-ocean measurements across spatial and temporal scales. In this study, we characterize the seasonal behavior and variability in the snow, surface scattering layer, and melt ponds from spring melt to autumn freeze-up using in situ surveys and auxiliary observations. We compare the results to satellite retrievals and output from two models: the Community Earth System Model (CESM2) and the Marginal Ice Zone Modeling and Assimilation System (MIZMAS). During the melt season, the maximum pond coverage and depth were 21% and 22 ± 13 cm, respectively, with distribution and depth corresponding to surface roughness and ice thickness. Compared to observations, both models overestimate melt pond coverage in summer, with maximum values of approximately 41% (MIZMAS) and 51% (CESM2). This overestimation has important implications for accurately simulating albedo feedbacks. During the observed freeze-up, weather events, including rain on snow, caused high-frequency variability in snow depth, while pond coverage and depth remained relatively constant until continuous freezing ensued. Both models accurately simulate the abrupt cessation of melt ponds during freeze-up, but the dates of freeze-up differ. MIZMAS accurately simulates the observed date of freeze-up, while CESM2 simulates freeze-up one-to-two weeks earlier. This work demonstrates areas that warrant future observation-model synthesis for improving the representation of sea-ice processes and properties, which can aid accurate simulations of albedo feedbacks in a warming climate.

54 ENVIRONMENTAL SCIENCES↗